Dear Anton,<div><br /></div><div>thank you very much for your effort.</div><div>I will do it.</div><div><br /></div><div>Best,</div><div>Virginia<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 5 gennaio 2024 alle 20:54:23 UTC+1 Anton Kozhevnikov ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Virginia</div><div>I'm afraid even 9.1 of cp2k is a bit old. I installed latest cp2k with spack using simple spec: "spack install cp2k@master smm=blas +sirius ^openblas+fortran ^sirius@develop+scalapack" and run your example input without any changes. Output file is attached. As you can see, the energies and band gap are printed. This would be my recommendation to run cp2k+sirius PW calculations with latest versions of both codes. <br><br><span style="font-family:Courier New">[find] Charges and magnetic moments<br>[find] --------------------------------------------------------------------------------<br>[find] atom moment |moment|<br>[find] --------------------------------------------------------------------------------<br>[find] 0 [ -0.00000, 0.00000, 0.00000] 0.000000<br>[find] 1 [ -0.00000, 0.00000, 0.00000] 0.000000<br>[find]<br>[find] total charge : 10.000000<br>[find] total moment : [ -0.00000, 0.00000, 0.00000], magnitude : 0.000000<br>[find]<br>[find] Energy<br>[find] --------------------------------------------------------------------------------<br>[find] valence_eval_sum : -3.22351453<br>[find] <rho|V^{XC}> : -2.47877320<br>[find] <rho|E^{XC}> : -1.85907990<br>[find] <mag|B^{XC}> : 0.00000000<br>[find] <rho|V^{H}> : 31.51790216<br>[find] one-electron contribution : -32.26264350 (Ha), -64.52528699 (Ry)<br>[find] hartree contribution : 15.75895108<br>[find] xc contribution : -1.85907990<br>[find] ewald contribution : 1.79063464<br>[find] PAW contribution : 0.00000000<br>[find] smearing (-TS) : -0.00000000<br>[find] SCF correction : -0.00000000<br>[find] Total energy : -16.57213768 (Ha), -33.14427535 (Ry)<br>[find]<br><b>[find] band gap (eV) : 4.65665089</b><br>[find] Efermi : -0.07415562<br></span><br></div><div><br></div><div>With kind regards,</div><div>Anton.</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 5, 2024 at 5:45:41 PM UTC+1 Virginia Carnevali wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Aron,<div><br></div><div>I have found other examples (<a href="https://github.com/dcccc/Plane_Wave_DFT/tree/main/example" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/dcccc/Plane_Wave_DFT/tree/main/example&source=gmail&ust=1704615670305000&usg=AOvVaw2eK62BPooMTTGG3chB48Qj">https://github.com/dcccc/Plane_Wave_DFT/tree/main/example</a>) that are run with cp2k 8.2.</div><div>Also in this case, after changing the name of some flags due to the fact that I am using cp2. 9.1, I get the same problem: everything runs fine but the output does not include all the information it should include.</div><div><br></div><div>I attach here my input and output in the case they could be useful. </div><div><br></div><div>Best,</div><div>Virginia </div><div><br></div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 5 gennaio 2024 alle 15:49:52 UTC+1 Virginia Carnevali ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="line-break:after-white-space">Dear Anton,<div><br></div><div>I have also tried as you just suggested, but it doesn’t work.</div><div>I have also tried to increase the PRINT LEVEL to DEBUG but, even if it prints out more info, it doesn’t print out the band gap.</div><div><br></div><div>Is it possible that is related to the cp2k version?</div><div>What I am seeing is that all the tutorials are run with cp2k 7.1.</div><div><br></div><div>Best,</div><div>Virginia</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>On Jan 5, 2024, at 3:45 PM, Anton Kozhevnikov <<a rel="nofollow">a.v.koz...@gmail.com</a>> wrote:</div><br></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Dear Virginia</div><div>can you please try to set verbosity in control section:</div><div>&PW_DFT<br> &CONTROL<br> VERBOSITY 2<br> &END CONTROL</div><div>....</div><div>This should do the job</div><div><br></div><div>With kind regards,</div><div>Anton.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 4, 2024 at 12:06:36 PM UTC+1 Virginia Carnevali wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Anton,<div><br></div><div>thank you very much for responding.</div><div>I tried, but it is the same. </div><div>I also increased the PRINT_LEVEL to HIGH in the section GLOBAL, but still the band gap is not printed out.</div><div>Any other suggestion?<br></div><div><br></div><div>Best,</div><div>Virginia</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 4 gennaio 2024 alle 11:54:44 UTC+1 Anton Kozhevnikov ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hm.. I don't see my "reply to author" here. Just in case I'm repeating it here<br><br>Dear Virginia<br>the output is done by CP2K and probably it doesn't fetch the band gap value. As a quick workaround you can try to increase the internal verbosity level of sirius:<br><br>export SIRIUS_VERBOSITY=2<br><br>then it will print more information on each SCF iteration including band gap value.<br><br>Hope it helps.<br>With kind regards,<br>Anton.<br><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 4, 2024 at 10:02:57 AM UTC+1 Virginia Carnevali wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi all,<br><br>I would like to perform a quantum expresso-like calculation using SIRIUS as embedded in CP2K using the pseudopotential method.<br>I am following the c2pk <a href="https://www.cp2k.org/howto:running_qe_computation" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://www.cp2k.org/howto:running_qe_computation&source=gmail&ust=1704615670305000&usg=AOvVaw02MQSWK86Ki0TD_cL3B9TT">tutorial</a> for quantum expresso-like calculation using SIRIUS. One of the properties I am interested in is the band gap. From the tutorial it seems that the band gap should be printed in the output, but this is not the case for me. I am running exactly the example given in the tutorial: the calculation is done correctly, but the output does not look like the one given on the cp2k web page. C2pk is using SIRIUS, but what it is printed out in the output is only the atomic structure and the total energy.<div><br>The input provided by the tutorial has some outdated flags: I changed them in my input, as can be seen in the attached input file.<br><br>Does anyone have any suggestions on how to get an output file similar to the one given in the cp2k tutorial?<br><br>I attach the input, output and pseudo files.<br><br>Thank you very much in advance for any help,<br>Virginia<br><div><br></div></div></blockquote></div></blockquote></div></blockquote></div><div><br></div></div></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>
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